3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
5.5722 0.7688 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0907 -1.5734 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 0.8467 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 0.4609 0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3724 -0.6679 -0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8836 -0.6601 -0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2689 0.6926 -0.5895 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5666 0.1404 -0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5795 1.8029 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -1.9115 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 1.8995 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 -1.3958 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -1.8101 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 0.4093 1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2378 0.7294 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3211 -1.8283 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 -0.4696 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 1.9476 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 -0.4200 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3239 1.9822 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0391 0.7990 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8148 -1.7426 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4481 -0.5089 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7587 -0.7626 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3820 0.7449 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 0.4552 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 1.9279 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 2.6380 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 -2.6909 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 -2.3431 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 2.0081 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7247 2.8301 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1783 -1.7277 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2151 -1.7893 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 -2.7766 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1378 -1.6952 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 1.2372 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 0.4930 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4993 -0.5174 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3406 -2.2375 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -2.5091 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4311 0.4451 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 2.8965 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 2.9440 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6739 1.7763 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3740 -1.1802 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7909 -2.8050 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8603 -1.4554 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1
4.3 InChlKey
BCWZIZLVBYHFES-PYEWSWHRSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4OC)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
